GENERAL INFO

Title: 000008158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -503.559033842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4867 -1.5046 -0.0128 1.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1215 -75.6995 -67.8437 -4.4136 0.0034 -0.0372

JOB |

Energies

Energy Value Units
SCF Done: -503.559037206 Eh
Zero-point correction 0.255403 Eh
Thermal correction to Energy 0.269486 Eh
Thermal correction to Enthalpy 0.270431 Eh
Thermal correction to Gibbs Free Energy 0.212585 Eh
Sum of electronic and zero-point Energies -503.303634 Eh
Sum of electronic and thermal Energies -503.289551 Eh
Sum of electronic and thermal Enthalpies -503.288607 Eh
Sum of electronic and thermal Free Energies -503.346452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4778 -1.5075 0.0061 1.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1574 -75.7822 -67.8442 -4.5057 0.0574 0.0701

Report data Creative Commons License
This HTML file Creative Commons License